3-[4-(cyclopropylmethyl)piperazin-1-yl]aniline

• ChemBase ID: 263304
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: N1(c2cc(N)ccc2)CCN(CC2CC2)CC1
• Canonical SMILES: Nc1cccc(c1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C14H21N3/c15-13-2-1-3-14(10-13)17-8-6-16(7-9-17)11-12-4-5-12/h1-3,10,12H,4-9,11,15H2
• InChIKey: YKKXALRLOPTYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(cyclopropylmethyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 3-[4-(cyclopropylmethyl)piperazin-1-yl]aniline
• Synonyms: 3-[4-(cyclopropylmethyl)piperazin-1-yl]aniline

Database IDs

• MDL Number: MFCD10033036
• PubChem SID: 164319214
• PubChem CID: 28800303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2044617
• LogD (pH = 7.4): 0.55070084
• Log P: 1.8800606
• Molar Refractivity: 73.1791 cm^3
• Polarizability: 27.426691 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%